Specialty
A computational chemistry preprint presents a time-dependent method for simulating resonance Raman spectra. It matched numerically exact calculations in a harmonic model and agreed well with an experimental anthracene spectrum, but the approach remains tied to harmonic assumptions and missed one peak associated with Herzberg–Teller coupling.
Scientific publication4 min read
An arXiv preprint reports a computational method that reuses one excited-state trajectory to calculate molecular vibronic spectra at different temperatures. It captured hot bands, broadening and peak structure in four molecular examples, but the authors state that the approach is not applicable when tunnelling or wavepacket splitting dominates the spectral shape.
Scientific publication4 min read
A modeling preprint develops a reduced-order way to connect particle swelling, electrode stress and whole-cell constraints to lithium-ion battery electrochemistry. In deterministic simulations, the full multiscale model’s voltage contribution reaches approximately 15 mV at full charge, while a clamped scenario reaches about 16 mV.
Scientific publication6 min read
A time-dependent unitary coupled-cluster formulation tracked exact reference calculations for several observables in a six-site model. Smaller excitation spaces introduced truncation error, while the treatment of dipole-dipole correlations and realistic systems remains unresolved.
Scientific publication4 min read
A modeling study links symmetry-selected molecular vibrations with different proton-transfer products. In high-temperature simulations, p-DAPA-CN transferred faster than p-DAPA-CF3, but the result remains computational.
Scientific publication3 min read